4-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid

C31H30BrNO5 — CID 22128667

About 4-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid

4-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid (PubChem CID 22128667) has the molecular formula C31H30BrNO5 and a molecular weight of 576.49 g/mol. Its IUPAC name is 4-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid
• PubChem CID: 22128667
• Molecular Formula: C31H30BrNO5
• Molecular Weight: 576.49 g/mol
• Exact Mass: 575.13
• IUPAC Name: 4-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid
• SMILES: O=C(O)N1CCC(c2ccc(OCCOc3ccc(Br)cc3)cc2)C(OCc2ccc3ccccc3c2)C1
• InChI: InChI=1S/C31H30BrNO5/c32-26-9-13-28(14-10-26)37-18-17-36-27-11-7-24(8-12-27)29-15-16-33(31(34)35)20-30(29)38-21-22-5-6-23-3-1-2-4-25(23)19-22/h1-14,19,29-30H,15-18,20-21H2,(H,34,35)
• InChIKey: OYFWJYWYOAUZBV-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.49
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid?

The IUPAC name of 4-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid (CID 22128667) is 4-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid?

The canonical SMILES for 4-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid is O=C(O)N1CCC(c2ccc(OCCOc3ccc(Br)cc3)cc2)C(OCc2ccc3ccccc3c2)C1.

What is the InChIKey of 4-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid?

The InChIKey is OYFWJYWYOAUZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30BrNO5/c32-26-9-13-28(14-10-26)37-18-17-36-27-11-7-24(8-12-27)29-15-16-33(31(34)35)20-30(29)38-21-22-5-6-23-3-1-2-4-25(23)19-22/h1-14,19,29-30H,15-18,20-21H2,(H,34,35).

What are the key properties of 4-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid?

4-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid has a molecular weight of 576.49 g/mol, XLogP of 7.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid is sourced from PubChem (CID 22128667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).